
 SCHEMBL1076696

 63 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1076696

>  <PubChem CID>
58509165

>  <Formula>
C23H31N5O3S

>  <Molecular Weight>
457.593000

>  <IUPAC Name>
3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=C(C(=C(C=C3)C)N)C

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=C(C(=C(C=C3)C)N)C

>  <InChI Std. ID>
InChI=1S/C23H31N5O3S/c1-16-8-12-28(13-9-16)23(29)20(10-14-27-11-4-5-19(27)15-24)26-32(30,31)21-7-6-17(2)22(25)18(21)3/h4-7,11,16,20,26H,8-10,12-14,25H2,1-3H3

>  <InChI Key>
HYZFJWMTMNERTK-UHFFFAOYSA-N

